[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate

C22H24N2O4S — CID 7596420

IUPAC[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
SMILESCC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)CSc2ccc3c(c2)CCC3)cc1
InChIInChI=1S/C22H24N2O4S/c1-14(22(27)24-19-9-7-18(8-10-19)23-15(2)25)28-21(26)13-29-20-11-6-16-4-3-5-17(16)12-20/h6-12,14H,3-5,13H2,1-2H3,(H,23,25)(H,24,27)/t14-/m0/s1
InChIKeyJATXSIGOLADCOZ-AWEZNQCLSA-N
MW412.51 g/mol
LogP3.80
Rot. Bonds7

About [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate

[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate (PubChem CID 7596420) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate.

Molecular Properties

Compound Name[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
PubChem CID7596420
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
SMILESCC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)CSc2ccc3c(c2)CCC3)cc1
InChIInChI=1S/C22H24N2O4S/c1-14(22(27)24-19-9-7-18(8-10-19)23-15(2)25)28-21(26)13-29-20-11-6-16-4-3-5-17(16)12-20/h6-12,14H,3-5,13H2,1-2H3,(H,23,25)(H,24,27)/t14-/m0/s1
InChIKeyJATXSIGOLADCOZ-AWEZNQCLSA-N
XLogP3.80
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate?
The IUPAC name of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate (CID 7596420) is [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate.
What is the SMILES notation for [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate?
The canonical SMILES for [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate is CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)CSc2ccc3c(c2)CCC3)cc1.
What is the InChIKey of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate?
The InChIKey is JATXSIGOLADCOZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-14(22(27)24-19-9-7-18(8-10-19)23-15(2)25)28-21(26)13-29-20-11-6-16-4-3-5-17(16)12-20/h6-12,14H,3-5,13H2,1-2H3,(H,23,25)(H,24,27)/t14-/m0/s1.
What are the key properties of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate?
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate has a molecular weight of 412.51 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate is sourced from PubChem (CID 7596420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).